We propose the Sobolev Independence Criterion (SIC), an interpretable dependency measure between a high dimensional random variable X and a response variable Y . SIC decomposes to the sum of feature importance scores and hence can be used for nonlinear feature selection. SIC can be seen as a gradient regularized Integral Probability Metric (IPM) between the joint distribution of the two random variables and the product of their marginals. We use sparsity inducing gradient penalties to promote input sparsity of the critic of the IPM. In the kernel version we show that SIC can be cast as a convex optimization problem by introducing auxiliary variables that play an important role in feature selection as they are normalized feature importance scores. We then present a neural version of SIC where the critic is parameterized as a homogeneous neural network, improving its representation power as well as its interpretability. We conduct experiments validating SIC for feature selection in synthetic and real-world experiments. We show that SIC enables reliable and interpretable discoveries, when used in conjunction with the holdout randomization test and knockoffs to control the False Discovery Rate. Code is available at http://github.com/ibm/sic.

Exciton diffusion plays a vital role in the function of many organic semiconducting opto-electronic devices, where an accurate description requires precise control of heterojunctions. This poses a challenging problem because the parameterization of heterojunctions in high-dimensional random space is far beyond the capability of classical simulation tools. Here, we develop a novel method based on deep neural network to extract a function for exciton diffusion length on surface roughness with high accuracy and unprecedented efficiency, yielding an abundance of information over the entire parameter space. Our method provides a new strategy to analyze the impact of interfacial ordering on exciton diffusion and is expected to assist experimental design with tailored opto-electronic functionalities.

Deep learning methods are becoming widely used for restoration of defects associated with fluorescence microscopy imaging. One of the major challenges in application of such methods is the availability of training data. In this work, we pro-pose a unified method for reconstruction of multi-defect fluorescence microscopy images when training data is limited. Our approach consists of two steps: first, we perform data augmentation using Generative Adversarial Network (GAN) with conditional instance normalization (CIN); second, we train a conditional GAN(cGAN) on paired ground-truth and defected images to perform restoration. The experiments on three common types of imaging defects with different amounts of training data, show that the proposed method gives comparable results or outperforms CARE, deblurGAN and CycleGAN in restored image quality when limited data is available.

The role of uncertainty quantification (UQ) in deep learning has become crucial with growing use of predictive models in high-risk applications. Though a large class of methods exists for measuring deep uncertainties, in practice, the resulting estimates are found to be poorly calibrated, thus making it challenging to translate them into actionable insights. A common workaround is to utilize a separate recalibration step, which adjusts the estimates to compensate for the miscalibration. Instead, we propose to repurpose the heteroscedastic regression objective as a surrogate for calibration and enable any existing uncertainty estimator to be inherently calibrated. In addition to eliminating the need for recalibration, this also regularizes the training process. Using regression experiments, we demonstrate the effectiveness of the proposed heteroscedastic calibration with two popular uncertainty estimators.

Calibration error is commonly adopted for evaluating the quality of uncertainty estimators in deep neural networks. In this paper, we argue that such a metric is highly beneficial for training predictive models, even when we do not explicitly measure the uncertainties. This is conceptually similar to heteroscedastic neural networks that produce variance estimates for each prediction, with the key difference that we do not place a Gaussian prior on the predictions. We propose a novel algorithm that performs simultaneous interval estimation for different calibration levels and effectively leverages the intervals to refine the mean estimates. Our results show that, our approach is consistently superior to existing regularization strategies in deep regression models. Finally, we propose to augment partial dependence plots, a model-agnostic interpretability tool, with expected prediction intervals to reveal interesting dependencies between data and the target.

Stochastic Gradient Descent or SGD is the most popular optimization algorithm for large-scale problems. SGD estimates the gradient by uniform sampling with sample size one. There have been several other works that suggest faster epoch-wise convergence by using weighted non-uniform sampling for better gradient estimates. Unfortunately, the per-iteration cost of maintaining this adaptive distribution for gradient estimation is more than calculating the full gradient itself, which we call the chicken-and-the-egg loop. As a result, the false impression of faster convergence in iterations, in reality, leads to slower convergence in time. In this paper, we break this barrier by providing the first demonstration of a scheme, Locality sensitive hashing (LSH) sampled Stochastic Gradient Descent (LGD), which leads to superior gradient estimation while keeping the sampling cost per iteration similar to that of the uniform sampling. Such an algorithm is possible due to the sampling view of LSH, which came to light recently. As a consequence of superior and fast estimation, we reduce the running time of all existing gradient descent algorithms, that relies on gradient estimates including Adam, Ada-grad, etc. We demonstrate the effectiveness of our proposal with experiments on linear models as well as the non-linear BERT, which is a recent popular deep learning based language representation model.

In this paper, we proposed a general framework for data poisoning attacks to graph-based semi-supervised learning (G-SSL). In this framework, we first unify different tasks, goals, and constraints into a single formula for data poisoning attack in G-SSL, then we propose two specialized algorithms to efficiently solve two important cases --- poisoning regression tasks under $\ell_2$-norm constraint and classification tasks under $\ell_0$-norm constraint. In the former case, we transform it into a non-convex trust region problem and show that our gradient-based algorithm with delicate initialization and update scheme finds the (globally) optimal perturbation. For the latter case, although it is an NP-hard integer programming problem, we propose a probabilistic solver that works much better than the classical greedy method. Lastly, we test our framework on real datasets and evaluate the robustness of G-SSL algorithms. For instance, on the MNIST binary classification problem (50000 training data with 50 labeled), flipping two labeled data is enough to make the model perform like random guess (around 50\% error).

Clustering is one of the most fundamental and wide-spread techniques in exploratory data analysis. Yet, the basic approach to clustering has not really changed: a practitioner hand-picks a task-specific clustering loss to optimize and fit the given data to reveal the underlying cluster structure. Some types of losses---such as k-means, or its non-linear version: kernelized k-means (centroid based), and DBSCAN (density based)---are popular choices due to their good empirical performance on a range of applications. Although every so often the clustering output using these standard losses fails to reveal the underlying structure, and the practitioner has to custom-design their own variation. In this work we take an intrinsically different approach to clustering: rather than fitting a dataset to a specific clustering loss, we train a recurrent model that learns how to cluster. The model uses as training pairs examples of datasets (as input) and its corresponding cluster identities (as output). By providing multiple types of training datasets as inputs, our model has the ability to generalize well on unseen datasets (new clustering tasks). Our experiments reveal that by training on simple synthetically generated datasets or on existing real datasets, we can achieve better clustering performance on unseen real-world datasets when compared with standard benchmark clustering techniques. Our meta clustering model works well even for small datasets where the usual deep learning models tend to perform worse.

-- With the growth of adversarial attacks against machine learning models, several concerns have emerged about potential vulnerabilities in designing deep neural network-based intrusion detection systems (IDS). In this paper, we study the resilience of deep learning-based intrusion detection systems against adversarial attacks. We apply the min-max (or saddle-point) approach to train intrusion detection systems against adversarial attack samples in NSW-NB 15 dataset. We have the max approach for generating adversarial samples that achieves maximum loss and attack deep neural networks. On the other side, we utilize the existing min approach [2] [9] as a defense strategy to optimize intrusion detection systems that minimize the loss of the incorporated adversarial samples during the adversarial training. We study and measure the effectiveness of the adversarial attack methods as well as the resistance of the adversarially trained models against such attacks. We find that the adversarial attack methods that were designed in binary domains can be used in continuous domains and exhibit different misclassification levels. We finally show that principal component analysis (PCA) based feature reduction can boost the robustness in intrusion detection system (IDS) using a deep neural network (DNN). The Security applications of deep neural networks (DNNs) like Intrusion Detection System (IDS), malware detection, spam-filtering have become essentials in designing tasks for data protection, classification, and prediction.

Robust and computationally efficient anomaly detection in videos is a problem in video surveillance systems. We propose a technique to increase robustness and reduce computational complexity in a Convolutional Neural Network (CNN) based anomaly detector that utilizes the optical flow information of video data. We reduce the complexity of the network by denoising the intermediate layer outputs of the CNN and by using powers-of-two weights, which replaces the computationally expensive multiplication operations with bit-shift operations. Denoising operation during inference forces small valued intermediate layer outputs to zero. The number of zeros in the network significantly increases as a result of denoising, we can implement the CNN about 10% faster than a comparable network while detecting all the anomalies in the testing set. It turns out that denoising operation also provides robustness because the contribution of small intermediate values to the final result is negligible. During training we also generate motion vector images by a Generative Adversarial Network (GAN) to improve the robustness of the overall system. We experimentally observe that the resulting system is robust to background motion.